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MMsINC code: MMs01284544

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C19H20N2O6/c1-26-17-10-9-15(12-16(17)21(24)25)19(23)27-13-18(22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4882 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.81093	SlogP: 2.50917	Reactive groups: 0

Topological Properties
Globularity: 0.0183353	Sterimol/B1: 1.969	Sterimol/B2: 3.61697	Sterimol/B3: 3.61853
Sterimol/B4: 7.2289	Sterimol/L: 22.4467

Surface and Volume Properties
Accessible surface: 678.634	Positive charged surface: 413.734	Negative charged surface: 264.899	Volume: 344.875
Hydrophobic surface: 506.811	Hydrophilic surface: 171.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.